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Contents Vol 63(3)

First-Principle Study of Atomic Hydrogen Interaction with a Fluorinated Corannulene Radical

Hong Zhang A D , Sean C. Smith A , Shinkoh Nanbu B and Hiroki Nakamura C
+ Author Affiliations
- Author Affiliations

A Centre for Computational Molecular Science, AIBN Building (no. 75), The University of Queensland, Brisbane, Qld 4072, Australia.

B Research Institute for Information Technology, Kyushu University, 6-10-1 Hakozaki, Higashi-ku, Fukuoka 812-8581, Japan.

C Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan.

D Corresponding author. Email: h.zhang@uq.edu.au

Australian Journal of Chemistry 63(3) 371-378 https://doi.org/10.1071/CH09442
Submitted: 21 August 2009  Accepted: 20 November 2009   Published: 26 March 2010

Abstract

In this work, we study fluorination effects on atomic hydrogen interactions with the fluorinated corannulene radical (C15H10F5), which was built as a model for a partially fluorinated nanotube (or fullerene). Complete active space self-consistent field and multi-reference configuration interaction methods are employed to calculate the potential energy surfaces for both ground and excited electronic states, and the R-matrix quantum dynamics method is used to investigate the atomic hydrogen transmission and reflection dynamics through the five-membered ring in the fluorinated corannulene radical, which includes resonance effects as well as non-adiabatic transitions between the ground and excited electronic states. We also investigate hydrogen adsorptions at two sites in the middle five-membered ring, namely, on top of a carbon atom and in the middle of a carbon–carbon bond. We found that on carbon-top site, the adsorption is almost barrierless, whereas in the middle bond site, there is a barrier to hydrogen adsorption.


Acknowledgements

We are grateful to the Australian Research Council and the Ministry of Education, Culture, Sports, Science and Technology of Japan for supporting this work. H. Zhang would like to thank the Invitation Fellowship Program from the Japan Society for the Promotion of Science, which is hosted at Kyushu University.


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